MLatom 3.4.0

A major usability release focused on geometry optimizations:

• Simpler input — provide XYZ coordinates (and other data) inline in the input file, no auxiliary files needed.
• More informative output for geometry optimizations (per-iteration geometries, energies, gradients; dumped trajectories).
• Interface to the geomeTRIC optimizer (pip install geometric).
• Other geometry-optimization improvements (graceful failure handling, overwrite-with-warning).

---

Install: pip install mlatom==3.4.0 · full release notes · documentation